1-(3-methoxypropyl)-8-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 829745
• 分子式: C26H32N6O3
• 平均质量: 476.57068
• 单一同位素质量: 476.25358891
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1nc3c(n1C)cccc3)CC2)CCCOC)Cc1ncccc1
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1nc2c(n1C)cccc2)Cc1ccccn1
• InChI: InChI=1S/C26H32N6O3/c1-29-22-10-4-3-9-21(22)28-23(29)19-30-15-11-26(12-16-30)24(33)31(18-20-8-5-6-13-27-20)25(34)32(26)14-7-17-35-2/h3-6,8-10,13H,7,11-12,14-19H2,1-2H3
• InChIKey: FESNWKQZIPVVBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxypropyl)-8-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(3-methoxypropyl)-8-[(1-methyl-1,3-benzodiazol-2-yl)methyl]-3-(pyridin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(3-methoxypropyl)-8-[(1-methyl-1H-benzimidazol-2-yl)methyl]-3-(2-pyridinylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.7993119
• LogD (pH = 7.4): 0.8325053
• Log P: 1.1609156
• 摩尔折射率: 131.9196 cm^3
• 极化性: 52.214504 Å^3
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.91
• LOG S: -3.54
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 7